Sorry, I think it is a conversion issue because I have noticed some unusual zeroes in the dihedral force constants in the amber .prmtop file.
Thank you,
Search found 2 matches
- Thu Oct 17, 2024 10:15 pm
- Forum: OpenMM
- Topic: Using ParmEd
- Replies: 2
- Views: 835
- Fri Oct 11, 2024 7:18 am
- Forum: OpenMM
- Topic: Using ParmEd
- Replies: 2
- Views: 835
Using ParmEd
Hi, I created the 'ParmEd structure' instance from 'openMM system' and after that, I saved the amber parameter file and coordinate file from the ParmEd structure because I want to use Amber. But when I am calculating the system's potential energy in Amber, I am getting it different from what I got u...